種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C |
InChI | InChI | 1.03 | InChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | ZAAZVMJLSXMDHB-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2 |
SMILES | CACTVS | 3.385 | CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O |